Calculated carbon–hydrogen bond dissociation enthalpies for predicting oxidative susceptibility of drug substance molecules
Keywords: ثبات محاسباتی; Computational stability; Bond dissociation energy (BDE); Quantum mechanics; Semi-empirical methods; AM1; SAM1; PM3; RM1; PM5; PM6; DFT (density functional theory); Sertraline; Ziprasidone; Trovafloxacin; Varenicline; Ezlopitant; Quinuclidines